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CAS 124276-79-5 1-(4-iodophenyl)cyclopropanecarbonitrile molecular structure lightbox
CAS RN: 124276-79-5

1-(4-iodophenyl)cyclopropanecarbonitrile

  • Product code: SSC-028177
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 124276-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

124276-79-5 / 1-(4-iodophenyl)cyclopropane-1-carbonitrile

Standard CAS: 124276-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124276-79-5
Multi CAS
No
Molecular Formula
C10H8IN
Molecular Weight
269.080000
Exact Mass
268.970150
SMILES
C1CC1(C#N)C2=CC=C(C=C2)I
InChI
InChI=1S/C10H8IN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2
InChIKey
NYALZYNMNOTLSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.68
TPSA
23.79

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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